2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid

C17H15NO2S — CID 104572950

IUPAC2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-11-6-2-3-7-12(11)10-13(17(19)20)16-18-14-8-4-5-9-15(14)21-16/h2-9,13H,10H2,1H3,(H,19,20)
InChIKeyZPRMTHJCRJEQNH-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.02
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid

2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid (PubChem CID 104572950) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
PubChem CID104572950
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C17H15NO2S/c1-11-6-2-3-7-12(11)10-13(17(19)20)16-18-14-8-4-5-9-15(14)21-16/h2-9,13H,10H2,1H3,(H,19,20)
InChIKeyZPRMTHJCRJEQNH-UHFFFAOYSA-N
XLogP4.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 43314741
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572946
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-(2-methylphenyl)propanoic acid
CID 104572917
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8602522
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
3-(2-methylphenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104572948
3-[2-[2,2-bis(1,3-benzothiazol-2-yl)ethyl]phenyl]-3-oxopropanoic acid
CID 101193863
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
CID 3956183
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
CID 173357256
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid (CID 104572950) is 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid?
The InChIKey is ZPRMTHJCRJEQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-6-2-3-7-12(11)10-13(17(19)20)16-18-14-8-4-5-9-15(14)21-16/h2-9,13H,10H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid?
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 104572950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).